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Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state

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Title: Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state
Authors: Ootani, Yusuke Browse this author
Satoh, Kiminori Browse this author
Nakayama, Akira Browse this author
Noro, Takeshi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: ab initio calculations
excited states
molecular dynamics method
SCF calculations
Issue Date: 21-Nov-2009
Publisher: American Institute of Physics
Journal Title: Journal of Chemical Physics
Volume: 131
Issue: 19
Start Page: 194306
Publisher DOI: 10.1063/1.3263918
PMID: 19929050
Abstract: Photoisomerization mechanism of azobenzene in the lowest excited state S-1(nπ*) is investigated by ab initio molecular dynamics (AIMD) simulation with the RATTLE algorithm, based on the state-averaged complete active space self-consistent field method. AIMD simulations show that cis to trans isomerization occurs via two-step rotation mechanism, accompanying rotations of the central NN part and two phenyl rings, and this process can be classified into two types, namely, clockwise and counterclockwise rotation pathways. On the other hand, trans to cis isomerization occurs via conventional rotation pathway where two phenyl rings rotate around the NN bond. The quantum yields are calculated to be 0.45 and 0.28 ± 0.14 for cis to trans and trans to cis photoisomerizations, respectively, which are in very good agreement with the corresponding experimental results.
Rights: Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 131, 194306 (2009) and may be found at
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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